Code

New setup#358

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stefdoerr merged 19 commits intomaintorchmd/torchmd-net:mainfrom new_setuptorchmd/torchmd-net:new_setupCopy head branch name to clipboardFeb 12, 2025

+123-143

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Commits on Feb 11, 2025

• updated installation for cuda 12.6

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• new setup.py pyproject.toml installation

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• cleanup

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• fix tests and deprecations

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• most deps are added now by the pip package

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• cleanup deps more

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• better handling of CUDA builds

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• correct building and installation

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• reorganize CI

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• install nnpops later

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• fix nnpops installation on correct OSs

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• nnpops is installing pytorch-cpu from conda which is messing with the torch used to compile from pip

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• pytorch doesn't generate pip packages anymore for old osx machines

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Commits on Feb 12, 2025

• be a bit more flexible with specific builds

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• fix docs building

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• fix python version

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• delayed import of NNPops to fix issues in docs generation

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• fixed paths to scripts module

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• undo commenting out

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